(2S)-1-{[4-phenyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 717120
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(n(c(nn1)CC1CCNCC1)c1ccccc1)CN1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1nnc(n1c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C20H28N6O/c21-20(27)17-7-4-12-25(17)14-19-24-23-18(13-15-8-10-22-11-9-15)26(19)16-5-2-1-3-6-16/h1-3,5-6,15,17,22H,4,7-14H2,(H2,21,27)/t17-/m0/s1
• InChIKey: QNSXCUNDMNLALX-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[4-phenyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S)-1-{[4-phenyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.751855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1862578
• LogD (pH = 7.4): -2.2898073
• Log P: 0.49456042
• 摩尔折射率: 116.7328 cm^3
• 极化性: 41.35653 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.28
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6